4-[2-[2-(1-methylpiperidin-4-yl)ethynyl]-1,3-thiazol-5-yl]benzoic acid

C18H18N2O2S — CID 168925722

IUPAC4-[2-[2-(1-methylpiperidin-4-yl)ethynyl]-1,3-thiazol-5-yl]benzoic acid
SMILESCN1CCC(C#Cc2ncc(-c3ccc(C(=O)O)cc3)s2)CC1
InChIInChI=1S/C18H18N2O2S/c1-20-10-8-13(9-11-20)2-7-17-19-12-16(23-17)14-3-5-15(6-4-14)18(21)22/h3-6,12-13H,8-11H2,1H3,(H,21,22)
InChIKeyBYZXKBUBDQMXEC-UHFFFAOYSA-N
MW326.42 g/mol
LogP3.20
Rot. Bonds2

About 4-[2-[2-(1-methylpiperidin-4-yl)ethynyl]-1,3-thiazol-5-yl]benzoic acid

4-[2-[2-(1-methylpiperidin-4-yl)ethynyl]-1,3-thiazol-5-yl]benzoic acid (PubChem CID 168925722) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is 4-[2-[2-(1-methylpiperidin-4-yl)ethynyl]-1,3-thiazol-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[2-(1-methylpiperidin-4-yl)ethynyl]-1,3-thiazol-5-yl]benzoic acid
PubChem CID168925722
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name4-[2-[2-(1-methylpiperidin-4-yl)ethynyl]-1,3-thiazol-5-yl]benzoic acid
SMILESCN1CCC(C#Cc2ncc(-c3ccc(C(=O)O)cc3)s2)CC1
InChIInChI=1S/C18H18N2O2S/c1-20-10-8-13(9-11-20)2-7-17-19-12-16(23-17)14-3-5-15(6-4-14)18(21)22/h3-6,12-13H,8-11H2,1H3,(H,21,22)
InChIKeyBYZXKBUBDQMXEC-UHFFFAOYSA-N
XLogP3.20
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(1-methylpiperidin-4-yl)ethynyl]-1,3-thiazol-5-yl]benzoic acid?
The IUPAC name of 4-[2-[2-(1-methylpiperidin-4-yl)ethynyl]-1,3-thiazol-5-yl]benzoic acid (CID 168925722) is 4-[2-[2-(1-methylpiperidin-4-yl)ethynyl]-1,3-thiazol-5-yl]benzoic acid.
What is the SMILES notation for 4-[2-[2-(1-methylpiperidin-4-yl)ethynyl]-1,3-thiazol-5-yl]benzoic acid?
The canonical SMILES for 4-[2-[2-(1-methylpiperidin-4-yl)ethynyl]-1,3-thiazol-5-yl]benzoic acid is CN1CCC(C#Cc2ncc(-c3ccc(C(=O)O)cc3)s2)CC1.
What is the InChIKey of 4-[2-[2-(1-methylpiperidin-4-yl)ethynyl]-1,3-thiazol-5-yl]benzoic acid?
The InChIKey is BYZXKBUBDQMXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-20-10-8-13(9-11-20)2-7-17-19-12-16(23-17)14-3-5-15(6-4-14)18(21)22/h3-6,12-13H,8-11H2,1H3,(H,21,22).
What are the key properties of 4-[2-[2-(1-methylpiperidin-4-yl)ethynyl]-1,3-thiazol-5-yl]benzoic acid?
4-[2-[2-(1-methylpiperidin-4-yl)ethynyl]-1,3-thiazol-5-yl]benzoic acid has a molecular weight of 326.42 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(1-methylpiperidin-4-yl)ethynyl]-1,3-thiazol-5-yl]benzoic acid is sourced from PubChem (CID 168925722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).